Source code for ipsuite.models.tblite

import dataclasses
import logging

log = logging.getLogger(__name__)




@dataclasses.dataclass
class TBLiteModel:
    """A model for the TBLite calculator [1]_.

    Parameters
    ----------
    method : str
        The method to use for the calculator.
    verbosity : int
        The verbosity level of the calculator.
    charge : int
        The charge of the structure
    multiplicity : int
        The spin multiplicity of the structure

    .. [1] https://tblite.readthedocs.io/en/latest/

    Examples
    --------
    >> import ipsuite as ips
    >> project = ips.Project()
    >> tblite = ips.TBLiteModel(method="GFN2-xTB")
    >> with project:
    ..     water = ips.Smiles2Conformers(smiles="O", numConfs=100)
    ..     box = ips.MultiPackmol(
    ..         data=[water.frames], count=[16], density=1000, n_configurations=11,
    ..     )
    ..     ips.ApplyCalculator(
    ..         data=box.frames,
    ..         model=tblite,
    ..     )
    >> project.build()
    """

    method: str = "GFN2-xTB"
    verbosity: int = 0
    charge: int = 0
    multiplicity: int = 1



    def get_calculator(self, **kwargs):
        """Get an xtb ase calculator."""
        try:
            from tblite.ase import TBLite
        except ImportError:
            log.warning(
                "No xtb-python installation found. "
                "See https://tblite.readthedocs.io/ for more information."
            )
            raise

        calc = TBLite(
            method=self.method,
            verbosity=self.verbosity,
            charge=self.charge,
            multiplicity=self.multiplicity,
        )
        return calc